1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

C26H24N4O3 — CID 59327160

IUPAC1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]1c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H24N4O3/c1-17(31)30-16-5-4-10-23(30)20-7-6-15-27-26(20)33-19-13-11-18(12-14-19)24(32)25-28-21-8-2-3-9-22(21)29-25/h2-3,6-9,11-15,23H,4-5,10,16H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyICIHBPSATJABEV-HSZRJFAPSA-N
MW440.50 g/mol
LogP5.05
Rot. Bonds5

About 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 59327160) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID59327160
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]1c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H24N4O3/c1-17(31)30-16-5-4-10-23(30)20-7-6-15-27-26(20)33-19-13-11-18(12-14-19)24(32)25-28-21-8-2-3-9-22(21)29-25/h2-3,6-9,11-15,23H,4-5,10,16H2,1H3,(H,28,29)/t23-/m1/s1
InChIKeyICIHBPSATJABEV-HSZRJFAPSA-N
XLogP5.05
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 59327160) is 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCCC[C@@H]1c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is ICIHBPSATJABEV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-17(31)30-16-5-4-10-23(30)20-7-6-15-27-26(20)33-19-13-11-18(12-14-19)24(32)25-28-21-8-2-3-9-22(21)29-25/h2-3,6-9,11-15,23H,4-5,10,16H2,1H3,(H,28,29)/t23-/m1/s1.
What are the key properties of 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 440.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59327160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).